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Title: Phonon localization in binary alloys with diagonal and off-diagonal disorder: A cluster Green's function approach

Abstract

We report the development and application of a method for carrying out computational investigations of the effects of mass and force-constant (FC) disorder on phonon spectra. The method is based on the recently developed typical medium dynamical cluster approach, which is a Green's function approach. Excellent quantitative agreement with previous exact diagonalization results establishes the veracity of the method. Application of the method to a model system of binary mass and an FC-disordered system leads to several findings. A narrow resonance, significantly below the van Hove singularity, that has been termed the boson peak, is seen to emerge for low soft particle concentrations. We show, using the typical phonon spectrum, that the states constituting the boson peak cross over from being completely localized to being extended as a function of increasing soft particle concentration. In general, an interplay of mass and FC disorder is found to be cooperative in nature, enhancing phonon localization over all frequencies. However, for a certain range of frequencies, and depending on material parameters, FC disorder can delocalize the states that were localized by mass disorder, and vice versa. Modeling vacancies as weakly bonded sites with vanishing mass, we find that vacancies, even at very lowmore » concentrations, are extremely effective in localizing phonons. Thus, inducing vacancies is proposed as a promising route for efficient thermoelectrics. Lastly, we use model parameters corresponding to the alloy system, Ni 1-xPt x, and we show that mass disorder alone is insufficient to explain the pseudogap in the phonon spectrum; the concomitant presence of FC disorder is necessary.« less

Authors:
 [1]; ORCiD logo [2];  [3];  [1]
  1. Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore (India)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Louisiana State Univ., Baton Rouge, LA (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1530106
Alternate Identifier(s):
OSTI ID: 1506157
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 13; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Raja Mondal, Wasim, Berlijn, Tom, Jarrell, Mark, and Vidhyadhiraja, N. S. Phonon localization in binary alloys with diagonal and off-diagonal disorder: A cluster Green's function approach. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.134203.
Raja Mondal, Wasim, Berlijn, Tom, Jarrell, Mark, & Vidhyadhiraja, N. S. Phonon localization in binary alloys with diagonal and off-diagonal disorder: A cluster Green's function approach. United States. doi:10.1103/PhysRevB.99.134203.
Raja Mondal, Wasim, Berlijn, Tom, Jarrell, Mark, and Vidhyadhiraja, N. S. Wed . "Phonon localization in binary alloys with diagonal and off-diagonal disorder: A cluster Green's function approach". United States. doi:10.1103/PhysRevB.99.134203.
@article{osti_1530106,
title = {Phonon localization in binary alloys with diagonal and off-diagonal disorder: A cluster Green's function approach},
author = {Raja Mondal, Wasim and Berlijn, Tom and Jarrell, Mark and Vidhyadhiraja, N. S.},
abstractNote = {We report the development and application of a method for carrying out computational investigations of the effects of mass and force-constant (FC) disorder on phonon spectra. The method is based on the recently developed typical medium dynamical cluster approach, which is a Green's function approach. Excellent quantitative agreement with previous exact diagonalization results establishes the veracity of the method. Application of the method to a model system of binary mass and an FC-disordered system leads to several findings. A narrow resonance, significantly below the van Hove singularity, that has been termed the boson peak, is seen to emerge for low soft particle concentrations. We show, using the typical phonon spectrum, that the states constituting the boson peak cross over from being completely localized to being extended as a function of increasing soft particle concentration. In general, an interplay of mass and FC disorder is found to be cooperative in nature, enhancing phonon localization over all frequencies. However, for a certain range of frequencies, and depending on material parameters, FC disorder can delocalize the states that were localized by mass disorder, and vice versa. Modeling vacancies as weakly bonded sites with vanishing mass, we find that vacancies, even at very low concentrations, are extremely effective in localizing phonons. Thus, inducing vacancies is proposed as a promising route for efficient thermoelectrics. Lastly, we use model parameters corresponding to the alloy system, Ni1-xPtx, and we show that mass disorder alone is insufficient to explain the pseudogap in the phonon spectrum; the concomitant presence of FC disorder is necessary.},
doi = {10.1103/PhysRevB.99.134203},
journal = {Physical Review B},
number = 13,
volume = 99,
place = {United States},
year = {2019},
month = {4}
}

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